CID 161936

Ambrate

Structural Information

Molecular Formula
C14H22O2
SMILES
CCC(C)C1CCCCC1(C#C)OC(=O)C
InChI
InChI=1S/C14H22O2/c1-5-11(3)13-9-7-8-10-14(13,6-2)16-12(4)15/h2,11,13H,5,7-10H2,1,3-4H3
InChIKey
PKVIIPGIGKYQFI-UHFFFAOYSA-N
Compound name
(2-butan-2-yl-1-ethynylcyclohexyl) acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

27
Patents

222.16199 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.169266 152.0
[M+Na]+ 245.151208 159.6
[M-H]- 221.154714 153.9
[M+NH4]+ 240.195813 170.3
[M+K]+ 261.125148 155.7
[M+H-H2O]+ 205.159250 141.4
[M+HCOO]- 267.160191 164.5
[M+CH3COO]- 281.175841 197.9
[M+Na-2H]- 243.136656 152.6
[M]+ 222.16144142 145.4
[M]- 222.16253858 145.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe